Effect of twin boundary spacing on mechanical and structural properties of nano polycrystalline bulk Au element
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Abstract
Abstract This study investigates the mechanical and structural properties of nano-polycrystalline bulk Au under uniaxial compression and tension with varying twin boundary spacing (TBS) using molecular dynamics (MD) simulations and the Embedded Atom Method (EAM). Results reveal a Hall–Petch (HP) effect during compression, transitioning to a reverse HP effect beyond a critical TBS, while only the HP effect is observed during tension. Dislocation mechanisms are significantly influenced by TBS: at small TBS values, dislocations slide along twin boundaries (TB), whereas at larger TBS, they intersect TB. These behaviors explain the transition from hardening to softening in yield strength. Additionally, the study highlights the formation and evolution of partial dislocations at grain boundaries (GB) and TB during both deformation modes. The findings enhance the understanding of deformation mechanisms in nanostructured materials, providing insights into optimizing mechanical properties through twin boundary engineering.
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Research context
OpenAlex topics: Microstructure and mechanical properties · nanoparticles nucleation surface interactions · Metal and Thin Film Mechanics
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References (88)
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1. H. Gleiter, Nanostructured materials: Basic concepts and microstructure. Acta Mater. 48, 1–29 (2000)10.1016/S1359-6454(99)00285-2 ↗
2. M. Dao, L. Lu, R.J. Asaro, J.T.M. De Hosson, E. Ma, Toward a quantitative understanding of mechanical behavior of nanocrystalline metals. Acta Mater. 55, 4041–4065 (2007)10.1016/j.actamat.2007.01.038 ↗
3. T. Zhu, J. Li, Ultra-strength materials. Prog. Mater. Sci. 55, 710–757 (2010)10.1016/j.pmatsci.2010.04.001 ↗
4. Y. Mishin, M. Asta, J. Li, Atomistic modeling of interfaces and their impact on microstructure and properties. Acta Mater. 58, 1117–1151 (2010)10.1016/j.actamat.2009.10.049 ↗
5. S.J. Zhao, K. Albe, H. Hahn, Grain size dependence of the bulk modulus of nanocrystalline nickel. Scripta Mater. 55, 473–476 (2006)10.1016/j.scriptamat.2006.04.043 ↗
6. A. Rida, M. Micoulaut, E. Rouhaud, A. Makke, Understanding the strain rate sensitivity of nanocrystalline copper using molecular dynamics simulations. Comput. Mater. Sci. 172, 109294 (2020)10.1016/j.commatsci.2019.109294 ↗
7. J. Zhou, J. Shen, F.A. Essa, J. Yu, Twins and grain boundaries-dominated the reverse Bauschinger effect and tensioncompression asymmetry. J. Mater. Res. Technol. 18, 15–28 (2022)10.1016/j.jmrt.2022.02.080 ↗
8. S. Kazanc, C.A. Canbay, Effect of grain size and wire size on mechanical properties of polycrystalline Ta nanowire: Molecular dynamics simulation. Solid State Commun. 379, 115421 (2024)10.1016/j.ssc.2023.115421 ↗
9. S.D.V.S.S. Varma Siruvuri, P.R. Budarapu, M. Paggi, Current-voltage characteristics of silicon based solar cells in the presence of cracks: MD simulations. Semicond Sci Technol 37(2), 025011 (2021)10.1088/1361-6641/ac3374 ↗
10. P.R. Budarapu, B. Javvaji, V.K. Sutrakar, D.R. Mahapatra, M. Paggi, G. Zi, T. Rabczuk, Lattice orientation and crack size effect on the mechanical properties of graphene. Int. J. Fract. 203(1–2), (2017)
11. B. Javvaji, P.R. Budarapu, V.K. Sutrakar, D.R. Mahapatra, M. Paggi, G. Zi, Mechanical properties of graphene: Molecular dynamics simulations correlated to continumm based scaling laws. Comput. Mater. Sci. 125, 319–327 (2016)10.1016/j.commatsci.2016.08.016 ↗
12. B. Wen, B. Xu, Y.B. Wang, G.Y. Gao, X.F. Zhou, Z.S. Zhao, Y.J. Tian, Continuous strengthening in nanotwinned diamond. Comput. Mater. 5, 117 (2019)10.1038/s41524-019-0256-2 ↗
13. J.Q. Ren, D. Yang, Q. Wang, X.F. Lu, X.D. Zhang, H.T. Xue, F.L. Tang, Y.T. Ding, Effect of grain size and twin boundary spacing on plastic deformation of nano-polycrystalline Al alloy by molecular dynamics study. Rare Met. Mater. Eng. 51, 2436–2445 (2022)
14. Y. Zhao, I.C. Cheng, M.E. Kassner, A.M. Hodge, The effect of nanotwins on the corrosion behavior of copper. Acta Mater. 67, 181–188 (2014)10.1016/j.actamat.2013.12.030 ↗
15. G.D. Sim, J.A. Krogstad, K.M. Reddy, K.Y. Xie, G.M. Valentino, T.P. Weihs, K.J. Hemker, Nanotwinned metal MEMS films with unprecedented strength and stability. Sci. Adv. 3(6), 1700685 (2017)10.1126/sciadv.1700685 ↗
16. P. Gu, M. Dao, Y. Zhu, Strengthening at nanoscaled coherent twin boundary in f.c.c. metals. Philos. Mag. 94(11), 1249–1262 (2014)10.1080/14786435.2014.885138 ↗
17. Y. Liu, J. Jian, Y. Chen, H. Wang, X. Zhang, Plasticity and ultra-low stress in- duced twin boundary migration in nanotwinned Cu by in situ nanoindentation studies. Appl. Phys. Lett. 104(23), 231910 (2014)10.1063/1.4882242 ↗
18. D.C. Bufford, Y.M. Wang, Y. Liu, L. Lu, Synthesis and microstructure of electrodeposited and sputtered nanotwinned face-centered-cubic metals. MRS Bull. 41(4), 286–291 (2016)10.1557/mrs.2016.62 ↗
19. A. Porter, C. Tran, F. Sansoz, Intrinsic nanotwin effect on thermal boundary conductance in bulk and single-nanowire twinning superlattices. Phys. Rev. B 93(19), 195431 (2016)10.1103/PhysRevB.93.195431 ↗
20. X. Ke, J. Ye, Z. Pan, J. Geng, M.F. Besser, D. Qu, A. Caro, J. Marian, R.T. Ott, Y.M. Wang, F. Sansoz, Ideal maximum strengths and defect-induced softening in nanocrystalline-nanotwinned metals. Nat. Mater. 18(11), 1207–1214 (2019)10.1038/s41563-019-0484-3 ↗
21. J.K. Mahato, P. De Sarathi, A. Sarkar, A. Kundu, P.C. Chakraborti, Effect of deformation mode and grain size on Bauschinger behavior of annealed copper. Int. J. Fatigue 53, 42–52 (2016)10.1016/j.ijfatigue.2015.04.023 ↗
22. A.R. Setoodeh, H. Attariani, Nanoscale simulations of Bauschinger effects on a nickel nanowire. Mater. Lett. 62, 4266–4268 (2008)10.1016/j.matlet.2008.06.045 ↗
23. L. Lu, Y. Shen, X. Chen, L. Qian, K. Lu, Ultrahigh strength and high electrical conductivity in copper. Science 304, 422–426 (2004)10.1126/science.1092905 ↗
24. I.J. Beyerlein, X. Zhang, A. Misra, Growth twins and deformation twins in metals. Ann. Rev. Mater. Res. 44, 329–363 (2014)10.1146/annurev-matsci-070813-113304 ↗
25. Y. Liu, N. Li, D. Bufford, J. Lee, J. Wang, H. Wang, X. Zhang, In situ nanoindentation studies on detwinning and work hardening in nanotwinned monolithic metals. JOM 68(1), 127–135 (2016)10.1007/s11837-015-1518-1 ↗
26. Q.J.L. Fang, F. Sansoz, Columnar grain-driven plasticity and cracking in nanotwinned fcc metals. Acta Mater. 212, 116925 (2021)10.1016/j.actamat.2021.116925 ↗
27. Z.C. Meng, M.M. Yang, A.H. Feng, S.J. Qu, F. Zhao, L. Yang, Transfer or blockage: unraveling the interaction between deformation twinning and grain boundary in tantalum under shock loading with molecular dynamics. J. Mater. Sci. Technol. 156, 118–128 (2023)10.1016/j.jmst.2023.01.039 ↗
28. L. Zhang, C. Lu, K. Tieu, A review on atomistic simulation of grain boundary behaviors in face-centered cubic metals. Comput. Mater. Sci. 118, 180–191 (2016)10.1016/j.commatsci.2016.03.021 ↗
29. A.G.N. Sofiah, M. Samykano, K. Kadirgama, R.V. Mohan, N.A.C. Lah, Metallic nanowires: Mechanical properties –theory and experiment. Appl. Mater. Today 11, 320–337 (2018)10.1016/j.apmt.2018.03.004 ↗
30. H.V. Swygenhoven, Grain boundaries and dislocations. Science 296, 66–67 (2002)10.1126/science.1071040 ↗
31. A.J. Cao, Y.G. Wei, Formation of fivefold deformation twins in nanocrystalline face-centered-cubic copper based on molecular dynamics simulations. Appl. Phys. Lett. 89, 041919 (2006)10.1063/1.2243958 ↗
32. J. Li, AtomEye: An efficient atomistic configuration viewer. Modell. Simul. Mater. Sci. Eng. 11, 173–177 (2003)10.1088/0965-0393/11/2/305 ↗
33. A. Stukowski, Dislocation detection algorithm for atomistic simulations. Model. Simul. Mater. Sci. Eng. 18, 025016 (2010)10.1088/0965-0393/18/2/025016 ↗
34. A. Stukowski, Structure identification methods for atomistic simulations of crystalline materials. Model. Simul. Mater. Sci. Eng. 20, 045021 (2012)10.1088/0965-0393/20/4/045021 ↗
35. A. Stukowski, V.V. Bulatov, A. Arsenlis, Automated identification and indexing of dislocations in crystal interfaces. Model. Simul. Mater. Sci. Eng. 20, 085007 (2012)10.1088/0965-0393/20/8/085007 ↗
36. X. Li, Y. Wei, L. Lu, K. Lu, H. Gao, Dislocation nucleation governed softening and maximum strength in nano-twinned metals. Nature 464, 877–880 (2010)10.1038/nature08929 ↗
37. A.P. Gerlich, L. Yue, P.F. Mendez, H. Zhang, Plastic deformationof nanocrystalline aluminum at high temperatures andstrain rate. Acta Mater. 58, 2176–2185 (2010)10.1016/j.actamat.2009.12.003 ↗
38. J.K. Norskov, Covalent effects in the effective-medium theory of chemical binding: Hydrogen heats of solution in the 3d metals. Phys. Rev. B 26, 2875 (1982)10.1103/PhysRevB.26.2875 ↗
39. F. Cleri, V. Rosato, Tight-binding potentials for transition metals and alloys. Phys. Rev. B 48, 22 (1993)10.1103/PhysRevB.48.22 ↗
40. E.Z.D. Silva, A.J.R.D. Silva, A. Fazzio, How do gold nanowires break? Phys. Rev. Lett. 87, 256102 (2001)10.1103/PhysRevLett.87.256102 ↗
41. M.S. Daw, R.D. Hatcher, Application of the embedded atom method to phonons in transition metals. Solid State Comm. 56, 697–699 (1985)10.1016/0038-1098(85)90781-1 ↗
42. H.S. Nam, N.M. Hwang, B.D. Yu, J.K. Yoon, Formation of an icosahedral structure during the freezing of gold nanoclusters: Surface-induced mechanism. Phys. Rev. Lett. 89, 275502 (2002)10.1103/PhysRevLett.89.275502 ↗
43. Y. Mishin, M.J. Mehl, D.A. Papaconstantopoulos, A.F. Voter, J.D. Kress, Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations. Phys. Rev. B 63, 224106 (2001)10.1103/PhysRevB.63.224106 ↗
44. T. Cagin, G. Dereli, M. Uludogan, M. Tomak, Thermal and mechanical properties of some fcc transition metals. Phys. Rev. B 59, 3468–3473 (1999)10.1103/PhysRevB.59.3468 ↗
45. S.J.A. Koh, H.P. Lee, C. Lu, Q.H. Cheng, Molecular dynamics simulation of a solid platinum nanowire under uniaxial tensile strain: Temperature and strain-rate effects. Phys. Rev. B 72, 085414 (2005)10.1103/PhysRevB.72.085414 ↗
46. J.B. Sturgeon, B.B. Laird, Adjusting the melting point of a model system via Gibbs-Duhem integration: Application to a model of aluminum. Phys. Rev. B 62, 14720 (2000)10.1103/PhysRevB.62.14720 ↗
47. Molecular Dynamics Simulator. http://lammps.sandia.gov/.LAMMPS. Accessed 08 Apr 2023
48. A. Stukowski, Visualization and analysis of atomistic simulation data with OVITO–the open visualization tool. Model. Simul. Mater. Sci. Eng. 18(1), 015012 (2010)10.1088/0965-0393/18/1/015012 ↗
49. P. Hirel, Atomsk: A tool for manipulating and converting atomic data files. Comput. Phys. Commun. 197, 212–219 (2015)10.1016/j.cpc.2015.07.012 ↗
50. Y. Zhang, J. Li, Y. Hu, S. Ding, F. Du, R. Xia, Mechanical properties and scaling laws of polycrystalline CuZr shape memory alloy. J. Appl. Phys. 130, 155106 (2021)10.1063/5.0065441 ↗
51. M.S. Daw, M.I. Baskes, Semiempirical, quantum mechanical calculation of hydrogen embrittlement in metals. Phys. Rev. Lett. 50, 1285–1295 (1983)10.1103/PhysRevLett.50.1285 ↗
52. S.M. Foiles, M.I. Baskes, M.S. Daw, Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys. Phys. Rev. B 33(12), 7983 (1986)10.1103/PhysRevB.33.7983 ↗
53. B. Wu, A. Heidelberg, J.J. Boland, Mechanical properties of ultrahigh-strength gold nanowires. Nat. Mater. 4(7), 525–529 (2005)10.1038/nmat1403 ↗
54. A.M. Guellil, J.B. Adams, The application of the analytic embedded atom method to bcc metals and alloys. J. Mater. Res. 7, 639–652 (1992)10.1557/JMR.1992.0639 ↗
55. H.V. Swygenhoven, P.M. Derlet, A.G. Froseth, Stacking fault energies and slip in nanocrystalline metals. Nat. Mater. 3(6), 399–403 (2004)10.1038/nmat1136 ↗
56. K.A. Afanasyev, F. Sansoz, Strengthening in gold nano pillars with nanoscale twins. Nano Lett. 7, 2056–2062 (2007)10.1021/nl070959l ↗
57. V.V. Zhakhovski, N.A. Inogamov, Y.V. Petrov, S.I. Ashitkov, K. Nishihara, Molecular dynamics simulation of femtosecond ablation and spallation with different interatomic potentials. Appl. Surf. Sci. 255(24), 9592–9596 (2009)10.1016/j.apsusc.2009.04.082 ↗
58. S. Kazanc, The effects on the lattice dynamical properties of the temperature and pressure in random NiPd alloy. Can. J. Phys. 91, 833–838 (2013)10.1139/cjp-2013-0090 ↗
59. B. Wu, A. Heidelberg, J.J. Boland, J.E. Sader, X. Sun, Y. Li, Microstructure-hardened silver nanowires, Nano Lett. 46472 (2006)10.1021/nl052427f ↗
60. R.J. Asaro, S. Suresh, Mechanics of thin films and nanostructures. Acta Mater. 53(19), 4643–4671 (2005)
61. L. Tian, A short review on mechanical behavior of nanocrystalline materials. Int. J. Metall. Metal Phys. 2(1), 1–13 (2017)10.35840/2631-5076/9208 ↗
62. J. Schiotz, F.D. Di Tolla, K.W. Jacobsen, Softening of nanocrystalline metals at very small grain sizes. Nature 391(6667), 561–563 (1998)10.1038/35328 ↗
63. V. Yamakov, D. Wolf, S.R. Phillpot, A.K. Mukherjee, H. Gleiter, Deformation-mechanism map for nanocrystalline metals by molecular-dynamics simulation. Nat. Mater. 1(1), 45–49 (2002)10.1038/nmat700 ↗
64. M.S. Daw, S.M. Foiles, M.I. Baskes, The embedded-atom method: a review of theory and applications. Mater. Sci. Rep. 9(7–8), 251–310 (1993)10.1016/0920-2307(93)90001-U ↗
65. C. Deng, F. Sansoz, Fundamental differences in the plasticity of periodically twinned nanowires in Au Ag, Al, Cu, Pb and Ni. Acta Mater. 57(20), 6090–6101 (2009)10.1016/j.actamat.2009.08.035 ↗
66. C. Deng, F. Sansoz, Near ideal strength in gold nanowires achieved through microstructural design. ACS Nano 3, 3001–3008 (2009)10.1021/nn900668p ↗
67. L. Lu, M. Dao, T. Zhu, J. Li, Size dependence of rate-controlling deformation mechanisms in nanotwinned copper. Scr. Mater. 60, 1062–1066 (2009)10.1016/j.scriptamat.2008.12.039 ↗
68. L. Lu, X. Chen, X. Huang, K. Lu, Revealing the maximum strength in nanotwinned copper. Science 323, 607–610 (2009)10.1126/science.1167641 ↗
69. K. Lu, Stabilizing nanostructures in metals using grain and twin boundary architectures. Nat. Rev. Mater. 1, 16019 (2016)10.1038/natrevmats.2016.19 ↗
70. N. Li, J. Wang, J.Y. Huang, A. Misra, X. Zhang, Influence of slip transmission on the migration of incoherent twin boundaries in epitaxial nanotwinned Cu. Scr. Mater. 64, 149–152 (2011)10.1016/j.scriptamat.2010.09.031 ↗
71. Y. Wei, The kinetics and energetics of dislocation mediated de-twinning in nano-twinned face-centered cubic metals. Mater. Sci. Eng. A 528, 1558–1566 (2011)10.1016/j.msea.2010.10.072 ↗
72. Z. You, X. Li, L. Gui, Q. Lu, T. Zhu, H. Gao, L. Lu, Plastic anisotropy and associated deformation mechanisms in nanotwinned metals. Acta Mater. 61, 217–227 (2013)10.1016/j.actamat.2012.09.052 ↗
73. E. Hall, The deformation and ageing of mild steel: III discussion of results. Proc. Phys. Soc. Sect. B 64, 747–753 (1951)10.1088/0370-1301/64/9/303 ↗
74. N.J. Petch, The cleavage strength of polycrystals. J. Iron Steel Inst. 174, 25–28 (1953)
75. J. Wang, N. Li, O. Anderoglu, X. Zhang, A. Misra, J.Y. Huang, J.P. Hirth, Detwinning mechanisms for growth twins in face-centered cubic metals. Acta Mater. 58, 2262–2270 (2010)10.1016/j.actamat.2009.12.013 ↗
76. R. Niu, K. Han, Strain hardening and softening in nanotwinned Cu. Scr. Mater. 68, 960–963 (2013)10.1016/j.scriptamat.2013.02.051 ↗
77. N. Lu, K. Du, L. Lu, H.Q. Ye, Transition of dislocation nucleation induced by local stress concentration in nanotwinned copper. Nat. Commun. 6, 7648 (2015)10.1038/ncomms8648 ↗
78. J. Chen, Y. Ding, Y. Gao, B. Wang, R. Li, Twin spacing and grain size dependent tensile deformation mechanism of a nano-ploycrystalline Ni-based alloy. J. Market. Res. 29, 4306–4316 (2024)
79. Z. Hou, Q. Xiao, Z. Wang, J. Wang, R. Liu, C. Wang, Effect of twin boundary spacing on the deformation behaviour of Au nanowire. Physica B 581, 411952 (2020)10.1016/j.physb.2019.411952 ↗
80. R. Fanga, W. Wanga, L. Guoa, K. Zhanga, X. Zhanga, H. Lib, Atomic insight into the solidification of Cu melt confined in graphene Nanoslits. J. Cryst. Growth. 532, 125382 (2020)10.1016/j.jcrysgro.2019.125382 ↗
81. B. Reischl, A.L. Rohl, A. Kuronen, K. Nordlund, Atomistic simulation of the measurement of mechanical properties of gold nanorods by AFM. Sci. Rep. 7(1), 16257 (2017)10.1038/s41598-017-16460-9 ↗
82. H. Liu, J. Zhou, Plasticity in nanotwinned polycrystalline Ni nanowires under uniaxial compression. Mater. Lett. 163, 179–182 (2016)10.1016/j.matlet.2015.10.068 ↗
83. J.P. Hirth, J. Lothe, Theory of dislocations 2nd edn. (John Wiley and Sons, 1982), pp. 764–790
84. Y.B. Wang, M.L. Sui, E. Ma, In situ observation of twin boundary migration in copper with nanoscale twins during tensile deformation. Phil. Mag. Lett. 87, 935–942 (2007)10.1080/09500830701591493 ↗
85. A.G. Evans, J.P. Hirth, Deformation of nanoscale cermets. Scr. Metall. Mater. 26, 1675–1680 (1992)10.1016/0956-716X(92)90532-J ↗
86. A. Stukowski, Atomic-scale modeling of nanostructured metals and alloys. Technische Universität Darmstadt Ph.D. Thesis, Primary publication. (2010)
87. K. Lu, L. Lu, S. Suresh, Strengthening materials by engineering coherent internal boundaries at the nanoscale. Science 304, 349–352 (2009)10.1126/science.1159610 ↗
88. J.J. Chen, Y.T. Ding, K. Wang, Y.J. Ma, X.M. Wang, K. Yan, Stability of annealing twin boundaries and fracture behavior of GH3625 alloy during in situ tension. Rare Met Mater. Eng. 50, 1311–1317 (2021)